Mrv0541 02231216332D          

 23 25  0  0  1  0            999 V2000
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02905

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1[C@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1C=NC(O)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7+,9+/m0/s1

> <INCHI_KEY>
InChIKey=BVZASCINAVSQNO-XZMZPDFPSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.185722098505313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
348.047099924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N4O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-7H-purin-7-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-3.001526078688554

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
348.206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250605132804432

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2034464165350842

> <JCHEM_PKA_STRONGEST_BASIC>
2.5355810429719186

> <JCHEM_POLAR_SURFACE_AREA>
180.28000000000003

> <JCHEM_REFRACTIVITY>
72.6017

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-3,4-dihydroxy-5-(2-hydroxypurin-7-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02905

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoric Acid Mono-[3,4-Dihydroxy-5-(5-Hydroxy-Benzoimidazol-1-Yl)Tetrahydro-Furan-2-Ylmethyl] Ester

$$$$